(2S)-2-[(4-bromobenzoyl)amino]-N'-hydroxy-N-(4-phenylphenyl)octanediamide

C27H28BrN3O4 — CID 11156926

IUPAC(2S)-2-[(4-bromobenzoyl)amino]-N'-hydroxy-N-(4-phenylphenyl)octanediamide
SMILESO=C(CCCCC[C@H](NC(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(-c2ccccc2)cc1)NO
InChIInChI=1S/C27H28BrN3O4/c28-22-15-11-21(12-16-22)26(33)30-24(9-5-2-6-10-25(32)31-35)27(34)29-23-17-13-20(14-18-23)19-7-3-1-4-8-19/h1,3-4,7-8,11-18,24,35H,2,5-6,9-10H2,(H,29,34)(H,30,33)(H,31,32)/t24-/m0/s1
InChIKeyGCVYRYFFZDJEGL-DEOSSOPVSA-N
MW538.44 g/mol
LogP5.31
Rot. Bonds11

About (2S)-2-[(4-bromobenzoyl)amino]-N'-hydroxy-N-(4-phenylphenyl)octanediamide

(2S)-2-[(4-bromobenzoyl)amino]-N'-hydroxy-N-(4-phenylphenyl)octanediamide (PubChem CID 11156926) has the molecular formula C27H28BrN3O4 and a molecular weight of 538.44 g/mol. Its IUPAC name is (2S)-2-[(4-bromobenzoyl)amino]-N'-hydroxy-N-(4-phenylphenyl)octanediamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromobenzoyl)amino]-N'-hydroxy-N-(4-phenylphenyl)octanediamide
PubChem CID11156926
Molecular FormulaC27H28BrN3O4
Molecular Weight538.44 g/mol
Exact Mass537.13
IUPAC Name(2S)-2-[(4-bromobenzoyl)amino]-N'-hydroxy-N-(4-phenylphenyl)octanediamide
SMILESO=C(CCCCC[C@H](NC(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(-c2ccccc2)cc1)NO
InChIInChI=1S/C27H28BrN3O4/c28-22-15-11-21(12-16-22)26(33)30-24(9-5-2-6-10-25(32)31-35)27(34)29-23-17-13-20(14-18-23)19-7-3-1-4-8-19/h1,3-4,7-8,11-18,24,35H,2,5-6,9-10H2,(H,29,34)(H,30,33)(H,31,32)/t24-/m0/s1
InChIKeyGCVYRYFFZDJEGL-DEOSSOPVSA-N
XLogP5.31
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.44
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromobenzoyl)amino]-N'-hydroxy-N-(4-phenylphenyl)octanediamide?
The IUPAC name of (2S)-2-[(4-bromobenzoyl)amino]-N'-hydroxy-N-(4-phenylphenyl)octanediamide (CID 11156926) is (2S)-2-[(4-bromobenzoyl)amino]-N'-hydroxy-N-(4-phenylphenyl)octanediamide.
What is the SMILES notation for (2S)-2-[(4-bromobenzoyl)amino]-N'-hydroxy-N-(4-phenylphenyl)octanediamide?
The canonical SMILES for (2S)-2-[(4-bromobenzoyl)amino]-N'-hydroxy-N-(4-phenylphenyl)octanediamide is O=C(CCCCC[C@H](NC(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(-c2ccccc2)cc1)NO.
What is the InChIKey of (2S)-2-[(4-bromobenzoyl)amino]-N'-hydroxy-N-(4-phenylphenyl)octanediamide?
The InChIKey is GCVYRYFFZDJEGL-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28BrN3O4/c28-22-15-11-21(12-16-22)26(33)30-24(9-5-2-6-10-25(32)31-35)27(34)29-23-17-13-20(14-18-23)19-7-3-1-4-8-19/h1,3-4,7-8,11-18,24,35H,2,5-6,9-10H2,(H,29,34)(H,30,33)(H,31,32)/t24-/m0/s1.
What are the key properties of (2S)-2-[(4-bromobenzoyl)amino]-N'-hydroxy-N-(4-phenylphenyl)octanediamide?
(2S)-2-[(4-bromobenzoyl)amino]-N'-hydroxy-N-(4-phenylphenyl)octanediamide has a molecular weight of 538.44 g/mol, XLogP of 5.31, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromobenzoyl)amino]-N'-hydroxy-N-(4-phenylphenyl)octanediamide is sourced from PubChem (CID 11156926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).